Granulodione

Details

• Internal ID: ac6f8afa-80f0-4f9d-9eff-9e498b4f12f6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (5R)-5-hydroxy-2,2,5-trimethylspiro[3,7-dihydroindene-6,1'-cyclopropane]-1,4-dione
• InChI: InChI=1S/C14H18O3/c1-12(2)6-8-9(10(12)15)7-14(4-5-14)13(3,17)11(8)16/h17H,4-7H2,1-3H3/t13-/m0/s1
• InChI Key: YXWWYZZPEGNERA-ZDUSSCGKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₃
• Molecular Weight: 234.29 g/mol
• Exact Mass: 234.125594432 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.79
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.8915	89.15%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8424	84.24%
OATP2B1 inhibitior	-	0.8481	84.81%
OATP1B1 inhibitior	+	0.9143	91.43%
OATP1B3 inhibitior	+	0.9286	92.86%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8894	88.94%
P-glycoprotein inhibitior	-	0.9458	94.58%
P-glycoprotein substrate	-	0.9695	96.95%
CYP3A4 substrate	-	0.5610	56.10%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	-	0.8601	86.01%
CYP3A4 inhibition	-	0.7364	73.64%
CYP2C9 inhibition	-	0.7061	70.61%
CYP2C19 inhibition	-	0.7334	73.34%
CYP2D6 inhibition	-	0.9204	92.04%
CYP1A2 inhibition	-	0.7607	76.07%
CYP2C8 inhibition	-	0.9754	97.54%
CYP inhibitory promiscuity	-	0.8185	81.85%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5508	55.08%
Eye corrosion	-	0.9862	98.62%
Eye irritation	+	0.6038	60.38%
Skin irritation	+	0.5671	56.71%
Skin corrosion	-	0.9419	94.19%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6779	67.79%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5022	50.22%
skin sensitisation	+	0.5174	51.74%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.6491	64.91%
Acute Oral Toxicity (c)	III	0.5049	50.49%
Estrogen receptor binding	-	0.6435	64.35%
Androgen receptor binding	-	0.5654	56.54%
Thyroid receptor binding	-	0.5859	58.59%
Glucocorticoid receptor binding	-	0.7266	72.66%
Aromatase binding	-	0.7504	75.04%
PPAR gamma	-	0.7550	75.50%
Honey bee toxicity	-	0.9317	93.17%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9967	99.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	91.79%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.27%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.52%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.01%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.14%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.64%	96.77%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.44%	85.30%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.15%	93.04%
CHEMBL2581	P07339	Cathepsin D	81.08%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589615
• LOTUS: LTS0187219
• wikiData: Q105368259